Details of the Drug

General Information of Drug (ID: DME4FZD)

Drug Name

Ac-Cys-Ile-Tyr-Lys-Phe(4-N3)-Tyr

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

919.1

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

26

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C44H58N10O10S
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-azidophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Canonical SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)N=[N+]=[N-])C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CS)NC(=O)C
InChI: InChI=1S/C44H58N10O10S/c1-4-25(2)38(52-42(61)37(24-65)47-26(3)55)43(62)50-35(22-28-10-16-31(56)17-11-28)40(59)48-33(7-5-6-20-45)39(58)49-34(21-27-8-14-30(15-9-27)53-54-46)41(60)51-36(44(63)64)23-29-12-18-32(57)19-13-29/h8-19,25,33-38,56-57,65H,4-7,20-24,45H2,1-3H3,(H,47,55)(H,48,59)(H,49,58)(H,50,62)(H,51,60)(H,52,61)(H,63,64)/t25?,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey: YGJYKNHKRWZTIL-LBNFHWTGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

Molecular Expression Atlas (MEA)

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References

1	Synthesis and structure-activity relationships of linear and conformationally constrained peptide analogues of CIYKYY as Src tyrosine kinase inhibi... J Med Chem. 2006 Jun 1;49(11):3395-401.